mirror of https://github.com/abinit/abinit.git
61 lines
1.1 KiB
Plaintext
61 lines
1.1 KiB
Plaintext
# Al at high temperature using the Extended FPMD model
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ndtset 6
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useextfpmd1 1
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useextfpmd2 2
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useextfpmd3 3
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useextfpmd4 4
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useextfpmd5 5
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extfpmd_nband5 8192
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useextfpmd6 1
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extfpmd_nbdbuf6 0
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nband6 50
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nband 60
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extfpmd_nbdbuf 10
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extfpmd_nbcut 10
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dipdip 0
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occopt 3
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tsmear 10
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acell 3*4.04890262869491 angstrom
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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ntypat 1
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znucl 13
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natom 1
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typat 1
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xred
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0.0 0.0 0.0
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ecut 10.0
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pawecutdg 10.0
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chksymbreak 0
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ngkpt 2 2 2
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nstep 150
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toldfe 1.0d-6
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tolsym 1.0d-8
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# Pseudopotential file
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pp_dirpath = "$ABI_PSPDIR"
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pseudos = "Al.LDA-PW-paw.xml"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t92.abo, tolnlines = 55, tolabs = 1.0E-6, tolrel = 2.0E-4;
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = A. Blanchet
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#%% keywords = extended, high, temperature, fpmd, ext, dft, fermi, gas, plasma, WDM
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#%% description =
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#%% Check Extended FPMD routines with low number of bands for
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#%% Aluminum FCC lattice at high temperature.
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#%% topics = ExtFPMD
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#%%<END TEST_INFO>
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